6-(1-phenylpropyl)-2-sulfanylidene-1H-pyrimidin-4-one

C13H14N2OS — CID 10868590

IUPAC6-(1-phenylpropyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCC(c1ccccc1)c1cc(=O)[nH]c(=S)[nH]1
InChIInChI=1S/C13H14N2OS/c1-2-10(9-6-4-3-5-7-9)11-8-12(16)15-13(17)14-11/h3-8,10H,2H2,1H3,(H2,14,15,16,17)
InChIKeyPWSPMQTVPKMNCE-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.97
Rot. Bonds3

About 6-(1-phenylpropyl)-2-sulfanylidene-1H-pyrimidin-4-one

6-(1-phenylpropyl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 10868590) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is 6-(1-phenylpropyl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-(1-phenylpropyl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID10868590
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Name6-(1-phenylpropyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCC(c1ccccc1)c1cc(=O)[nH]c(=S)[nH]1
InChIInChI=1S/C13H14N2OS/c1-2-10(9-6-4-3-5-7-9)11-8-12(16)15-13(17)14-11/h3-8,10H,2H2,1H3,(H2,14,15,16,17)
InChIKeyPWSPMQTVPKMNCE-UHFFFAOYSA-N
XLogP2.97
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 6-(1-phenylpropyl)-2-sulfanylidene-1H-pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(1-phenylpropyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-(1-phenylpropyl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 10868590) is 6-(1-phenylpropyl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-(1-phenylpropyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-(1-phenylpropyl)-2-sulfanylidene-1H-pyrimidin-4-one is CCC(c1ccccc1)c1cc(=O)[nH]c(=S)[nH]1.
What is the InChIKey of 6-(1-phenylpropyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is PWSPMQTVPKMNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-2-10(9-6-4-3-5-7-9)11-8-12(16)15-13(17)14-11/h3-8,10H,2H2,1H3,(H2,14,15,16,17).
What are the key properties of 6-(1-phenylpropyl)-2-sulfanylidene-1H-pyrimidin-4-one?
6-(1-phenylpropyl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 246.34 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-phenylpropyl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 10868590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).